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lammps/src/USER-INTEL/pair_airebo_intel.h
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pair_airebo_intel.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Markus Hohnerbach (RWTH)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(airebo/intel,PairAIREBOIntel)
#else
#ifndef LMP_PAIR_AIREBO_INTEL_H
#define LMP_PAIR_AIREBO_INTEL_H
#include "pair.h"
#include "fix_intel.h"
#include "pair_airebo.h"
//#include "airebo_common.h"
namespace LAMMPS_NS {
template<class flt_t, class acc_t>
struct PairAIREBOIntelParam;
class PairAIREBOIntel : public PairAIREBO {
public:
PairAIREBOIntel(class LAMMPS *);
virtual ~PairAIREBOIntel();
virtual void compute(int, int);
virtual void init_style();
protected:
template <class flt_t, class acc_t>
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers);
template <int EVFLAG, int EFLAG, class flt_t, class acc_t>
void eval(const int offload, const int vflag,
IntelBuffers<flt_t,acc_t> * buffers,
const int astart, const int aend);
template <class flt_t, class acc_t>
void pack_force_const(IntelBuffers<flt_t,acc_t> * buffers);
template <class flt_t, class acc_t>
PairAIREBOIntelParam<flt_t,acc_t> get_param();
FixIntel * fix;
int _cop;
int * REBO_cnumneigh;
int * REBO_num_skin;
int * REBO_list_data;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style AIREBO requires atom IDs
This is a requirement to use the AIREBO potential.
E: Pair style AIREBO requires newton pair on
See the newton command. This is a restriction to use the AIREBO
potential.
E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
E: Neighbor list overflow, boost neigh_modify one
There are too many neighbors of a single atom. Use the neigh_modify
command to increase the max number of neighbors allowed for one atom.
You may also want to boost the page size.
E: Cannot open AIREBO potential file %s
The specified AIREBO potential file cannot be opened. Check that the
path and name are correct.
*/
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